cheminformatician

Expert-thinking profile for Cheminformatician (computational / medicinal-chemistry informatics / (Q)SAR): Reasons from Standard InChI identity and RDKit sanitization through ChEMBL pChEMBL harmonization, Morgan/ECFP fingerprints, scaffold splits and applicability domains, while treating tautomer collapse, KNIME-vs-Python canonicalization drift, and random-s…

Independent GitHub snapshot · Automated classification · Original documentation governs